(5aR,6R,9aS)-2-[8-[3-[(5aR,6R,9aS)-8-cyano-2-(8-fluoro-2-methylquinolin-4-yl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidin-4-yl]-4-fluorophenyl]quinolin-5-yl]-4-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidine-8-carbonitrile
C59H41F3N8O2 — CID 142378118
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(5aR,6R,9aS)-2-[8-[3-[(5aR,6R,9aS)-8-cyano-2-(8-fluoro-2-methylquinolin-4-yl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidin-4-yl]-4-fluorophenyl]quinolin-5-yl]-4-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidine-8-carbonitrile
SMILESCc1cc(-c2nc(-c3cc(-c4ccc(-c5nc(-c6ccccc6F)c6c(n5)[C@]5(C)C=C(C#N)C(=O)[C@H](C)[C@H]5C6)c5cccnc45)ccc3F)c3c(n2)[C@]2(C)C=C(C#N)C(=O)[C@H](C)[C@H]2C3)c2cccc(F)c2n1
InChIInChI=1S/C59H41F3N8O2/c1-28-20-39(36-11-8-14-47(62)51(36)66-28)57-68-50(42-23-44-30(3)53(72)33(27-64)25-59(44,5)55(42)70-57)40-21-31(15-18-46(40)61)34-16-17-37(35-12-9-19-65-48(34)35)56-67-49(38-10-6-7-13-45(38)60)41-22-43-29(2)52(71)32(26-63)24-58(43,4)54(41)69-56/h6-21,24-25,29-30,43-44H,22-23H2,1-5H3/t29-,30-,43-,44-,58-,59-/m1/s1
InChIKeyFHAJXCNILSKJBU-NVARRKTNSA-N
MW951.02 g/mol
LogP11.62
Rot. Bonds5
About (5aR,6R,9aS)-2-[8-[3-[(5aR,6R,9aS)-8-cyano-2-(8-fluoro-2-methylquinolin-4-yl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidin-4-yl]-4-fluorophenyl]quinolin-5-yl]-4-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidine-8-carbonitrile
(5aR,6R,9aS)-2-[8-[3-[(5aR,6R,9aS)-8-cyano-2-(8-fluoro-2-methylquinolin-4-yl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidin-4-yl]-4-fluorophenyl]quinolin-5-yl]-4-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidine-8-carbonitrile (PubChem CID 142378118) has the molecular formula C59H41F3N8O2 and a molecular weight of 951.02 g/mol. Its IUPAC name is (5aR,6R,9aS)-2-[8-[3-[(5aR,6R,9aS)-8-cyano-2-(8-fluoro-2-methylquinolin-4-yl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidin-4-yl]-4-fluorophenyl]quinolin-5-yl]-4-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidine-8-carbonitrile.
Molecular Properties
| Compound Name | (5aR,6R,9aS)-2-[8-[3-[(5aR,6R,9aS)-8-cyano-2-(8-fluoro-2-methylquinolin-4-yl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidin-4-yl]-4-fluorophenyl]quinolin-5-yl]-4-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidine-8-carbonitrile |
|---|---|
| PubChem CID | 142378118 |
| Molecular Formula | C59H41F3N8O2 |
| Molecular Weight | 951.02 g/mol |
| Exact Mass | 950.33 |
| IUPAC Name | (5aR,6R,9aS)-2-[8-[3-[(5aR,6R,9aS)-8-cyano-2-(8-fluoro-2-methylquinolin-4-yl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidin-4-yl]-4-fluorophenyl]quinolin-5-yl]-4-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidine-8-carbonitrile |
| SMILES | Cc1cc(-c2nc(-c3cc(-c4ccc(-c5nc(-c6ccccc6F)c6c(n5)[C@]5(C)C=C(C#N)C(=O)[C@H](C)[C@H]5C6)c5cccnc45)ccc3F)c3c(n2)[C@]2(C)C=C(C#N)C(=O)[C@H](C)[C@H]2C3)c2cccc(F)c2n1 |
| InChI | InChI=1S/C59H41F3N8O2/c1-28-20-39(36-11-8-14-47(62)51(36)66-28)57-68-50(42-23-44-30(3)53(72)33(27-64)25-59(44,5)55(42)70-57)40-21-31(15-18-46(40)61)34-16-17-37(35-12-9-19-65-48(34)35)56-67-49(38-10-6-7-13-45(38)60)41-22-43-29(2)52(71)32(26-63)24-58(43,4)54(41)69-56/h6-21,24-25,29-30,43-44H,22-23H2,1-5H3/t29-,30-,43-,44-,58-,59-/m1/s1 |
| InChIKey | FHAJXCNILSKJBU-NVARRKTNSA-N |
| XLogP | 11.62 |
| TPSA | 159.06 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 10 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 72 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 951.02 |
| LogP ≤ 5 | 11.62 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Frequently Asked Questions
What is the IUPAC name of (5aR,6R,9aS)-2-[8-[3-[(5aR,6R,9aS)-8-cyano-2-(8-fluoro-2-methylquinolin-4-yl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidin-4-yl]-4-fluorophenyl]quinolin-5-yl]-4-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidine-8-carbonitrile?
The IUPAC name of (5aR,6R,9aS)-2-[8-[3-[(5aR,6R,9aS)-8-cyano-2-(8-fluoro-2-methylquinolin-4-yl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidin-4-yl]-4-fluorophenyl]quinolin-5-yl]-4-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidine-8-carbonitrile (CID 142378118) is (5aR,6R,9aS)-2-[8-[3-[(5aR,6R,9aS)-8-cyano-2-(8-fluoro-2-methylquinolin-4-yl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidin-4-yl]-4-fluorophenyl]quinolin-5-yl]-4-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidine-8-carbonitrile.
What is the SMILES notation for (5aR,6R,9aS)-2-[8-[3-[(5aR,6R,9aS)-8-cyano-2-(8-fluoro-2-methylquinolin-4-yl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidin-4-yl]-4-fluorophenyl]quinolin-5-yl]-4-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidine-8-carbonitrile?
The canonical SMILES for (5aR,6R,9aS)-2-[8-[3-[(5aR,6R,9aS)-8-cyano-2-(8-fluoro-2-methylquinolin-4-yl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidin-4-yl]-4-fluorophenyl]quinolin-5-yl]-4-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidine-8-carbonitrile is Cc1cc(-c2nc(-c3cc(-c4ccc(-c5nc(-c6ccccc6F)c6c(n5)[C@]5(C)C=C(C#N)C(=O)[C@H](C)[C@H]5C6)c5cccnc45)ccc3F)c3c(n2)[C@]2(C)C=C(C#N)C(=O)[C@H](C)[C@H]2C3)c2cccc(F)c2n1.
What is the InChIKey of (5aR,6R,9aS)-2-[8-[3-[(5aR,6R,9aS)-8-cyano-2-(8-fluoro-2-methylquinolin-4-yl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidin-4-yl]-4-fluorophenyl]quinolin-5-yl]-4-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidine-8-carbonitrile?
The InChIKey is FHAJXCNILSKJBU-NVARRKTNSA-N. The full InChI is InChI=1S/C59H41F3N8O2/c1-28-20-39(36-11-8-14-47(62)51(36)66-28)57-68-50(42-23-44-30(3)53(72)33(27-64)25-59(44,5)55(42)70-57)40-21-31(15-18-46(40)61)34-16-17-37(35-12-9-19-65-48(34)35)56-67-49(38-10-6-7-13-45(38)60)41-22-43-29(2)52(71)32(26-63)24-58(43,4)54(41)69-56/h6-21,24-25,29-30,43-44H,22-23H2,1-5H3/t29-,30-,43-,44-,58-,59-/m1/s1.
What are the key properties of (5aR,6R,9aS)-2-[8-[3-[(5aR,6R,9aS)-8-cyano-2-(8-fluoro-2-methylquinolin-4-yl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidin-4-yl]-4-fluorophenyl]quinolin-5-yl]-4-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidine-8-carbonitrile?
(5aR,6R,9aS)-2-[8-[3-[(5aR,6R,9aS)-8-cyano-2-(8-fluoro-2-methylquinolin-4-yl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidin-4-yl]-4-fluorophenyl]quinolin-5-yl]-4-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidine-8-carbonitrile has a molecular weight of 951.02 g/mol, XLogP of 11.62, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,9aS)-2-[8-[3-[(5aR,6R,9aS)-8-cyano-2-(8-fluoro-2-methylquinolin-4-yl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidin-4-yl]-4-fluorophenyl]quinolin-5-yl]-4-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidine-8-carbonitrile is sourced from PubChem (CID 142378118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 142378118 — identifiers, structure, computed properties (public domain)
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